5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one

C15H15ClFN3O — CID 166303831

IUPAC5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one
SMILESCC1(C)CN(c2cn[nH]c(=O)c2Cl)Cc2c(F)cccc21
InChIInChI=1S/C15H15ClFN3O/c1-15(2)8-20(12-6-18-19-14(21)13(12)16)7-9-10(15)4-3-5-11(9)17/h3-6H,7-8H2,1-2H3,(H,19,21)
InChIKeyXJXGWYADPLCUHF-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.86
Rot. Bonds1

About 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one

5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one (PubChem CID 166303831) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one
PubChem CID166303831
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one
SMILESCC1(C)CN(c2cn[nH]c(=O)c2Cl)Cc2c(F)cccc21
InChIInChI=1S/C15H15ClFN3O/c1-15(2)8-20(12-6-18-19-14(21)13(12)16)7-9-10(15)4-3-5-11(9)17/h3-6H,7-8H2,1-2H3,(H,19,21)
InChIKeyXJXGWYADPLCUHF-UHFFFAOYSA-N
XLogP2.86
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one (CID 166303831) is 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one is CC1(C)CN(c2cn[nH]c(=O)c2Cl)Cc2c(F)cccc21.
What is the InChIKey of 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one?
The InChIKey is XJXGWYADPLCUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-15(2)8-20(12-6-18-19-14(21)13(12)16)7-9-10(15)4-3-5-11(9)17/h3-6H,7-8H2,1-2H3,(H,19,21).
What are the key properties of 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one?
5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one has a molecular weight of 307.76 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 166303831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).